methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]-3-methyloxane-2-carboxylate

C19H24O10 — CID 121386857

IUPACmethyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]-3-methyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(CO)c(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C19H24O10/c1-9-15(26-10(2)21)17(27-11(3)22)19(29-16(9)18(24)25-4)28-13-6-5-12(8-20)14(23)7-13/h5-7,9,15-17,19-20,23H,8H2,1-4H3/t9-,15-,16-,17+,19+/m0/s1
InChIKeyWZVGJDFODLWRTO-HNYQSSBKSA-N
MW412.39 g/mol
LogP0.66
Rot. Bonds6

About methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]-3-methyloxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]-3-methyloxane-2-carboxylate (PubChem CID 121386857) has the molecular formula C19H24O10 and a molecular weight of 412.39 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]-3-methyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]-3-methyloxane-2-carboxylate
PubChem CID121386857
Molecular FormulaC19H24O10
Molecular Weight412.39 g/mol
Exact Mass412.14
IUPAC Namemethyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]-3-methyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(CO)c(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C19H24O10/c1-9-15(26-10(2)21)17(27-11(3)22)19(29-16(9)18(24)25-4)28-13-6-5-12(8-20)14(23)7-13/h5-7,9,15-17,19-20,23H,8H2,1-4H3/t9-,15-,16-,17+,19+/m0/s1
InChIKeyWZVGJDFODLWRTO-HNYQSSBKSA-N
XLogP0.66
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 15840209
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate
CID 89283418
methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[[2-(hydroxymethyl)-3-pyridinyl]oxy]-3-methyloxane-2-carboxylate
CID 157312849
methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[4-(hydroxymethyl)phenoxy]-4,5-dimethyloxane-2-carboxylate
CID 164980192
methyl 3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxane-2-carboxylate
CID 14672722
methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[2-(methylamino)phenoxy]oxane-2-carboxylate
CID 162063092
methyl 3,4,5-triacetyloxy-6-[4-amino-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 138519498
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methoxycarbonylphenoxy)oxane-2-carboxylate
CID 163089135
methyl (2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(3-hydroxy-5-iodophenoxy)oxane-2-carboxylate
CID 95710392
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-bromo-4-formylphenoxy)oxane-2-carboxylate
CID 121397933
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxychromen-3-yl]phenoxy]oxane-2-carboxylate
CID 171380612
methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[(2-formyl-3-pyridinyl)oxy]-3-methyloxane-2-carboxylate
CID 159961823

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]-3-methyloxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]-3-methyloxane-2-carboxylate (CID 121386857) is methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]-3-methyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]-3-methyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]-3-methyloxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(CO)c(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]-3-methyloxane-2-carboxylate?
The InChIKey is WZVGJDFODLWRTO-HNYQSSBKSA-N. The full InChI is InChI=1S/C19H24O10/c1-9-15(26-10(2)21)17(27-11(3)22)19(29-16(9)18(24)25-4)28-13-6-5-12(8-20)14(23)7-13/h5-7,9,15-17,19-20,23H,8H2,1-4H3/t9-,15-,16-,17+,19+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]-3-methyloxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]-3-methyloxane-2-carboxylate has a molecular weight of 412.39 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]-3-methyloxane-2-carboxylate is sourced from PubChem (CID 121386857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).